REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2uua_1_S DATA FIRST_RESID 2 DATA SEQUENCE PRSLKKGVFV DDHLLEKVLE LNAKGEKRLI KTWSRRSTIV PEMVGHTIAV DATA SEQUENCE YNGKQHVPVY ITENMVGHKL GEFAPTRTYR G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.311 177.300 0.018 0.000 1.155 2 P CA 0.000 63.108 63.100 0.014 0.000 0.800 2 P CB 0.000 31.706 31.700 0.010 0.000 0.726 3 R N 0.385 120.898 120.500 0.022 0.000 2.700 3 R HA 0.891 5.231 4.340 -0.000 0.000 0.253 3 R C -0.187 176.131 176.300 0.030 0.000 1.091 3 R CA -0.771 55.346 56.100 0.028 0.000 1.104 3 R CB 1.701 32.022 30.300 0.035 0.000 1.202 3 R HN 0.412 nan 8.270 nan 0.000 0.532 4 S N -0.611 115.112 115.700 0.039 0.000 2.588 4 S HA 0.596 5.066 4.470 -0.000 0.000 0.269 4 S C -0.743 173.901 174.600 0.073 0.000 1.157 4 S CA -0.552 57.676 58.200 0.047 0.000 0.824 4 S CB 1.384 64.607 63.200 0.038 0.000 1.126 4 S HN 0.617 nan 8.310 nan 0.000 0.464 5 L N 1.185 122.467 121.223 0.098 0.000 1.301 5 L HA 0.423 4.763 4.340 -0.000 0.000 0.088 5 L C 0.671 177.663 176.870 0.204 0.000 1.466 5 L CA 0.414 55.365 54.840 0.184 0.000 1.141 5 L CB -0.317 41.847 42.059 0.176 0.000 2.338 5 L HN 0.882 nan 8.230 nan 0.000 0.453 6 K N 0.227 120.697 120.400 0.117 0.000 8.113 6 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 6 K C -1.319 175.299 176.600 0.031 0.000 1.577 6 K CA 0.914 57.251 56.287 0.083 0.000 0.978 6 K CB -0.542 32.035 32.500 0.127 0.000 0.373 6 K HN 0.223 nan 8.250 nan 0.000 0.451 7 K N -0.261 120.143 120.400 0.007 0.000 2.707 7 K HA 0.509 4.829 4.320 -0.000 0.000 0.283 7 K C -0.453 176.041 176.600 -0.175 0.000 1.105 7 K CA -0.188 56.061 56.287 -0.063 0.000 1.018 7 K CB 1.506 33.988 32.500 -0.030 0.000 1.315 7 K HN 0.705 nan 8.250 nan 0.000 0.495 8 G N 1.593 110.204 108.800 -0.315 0.000 2.511 8 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.205 8 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.205 8 G C -0.300 174.041 174.900 -0.932 0.000 1.098 8 G CA -0.685 44.074 45.100 -0.568 0.000 0.812 8 G HN 0.411 nan 8.290 nan 0.000 0.497 9 V N 1.665 121.305 119.914 -0.456 0.000 2.691 9 V HA -0.003 4.117 4.120 -0.000 0.000 0.262 9 V C 1.115 177.040 176.094 -0.282 0.000 0.954 9 V CA 0.611 62.746 62.300 -0.275 0.000 1.171 9 V CB -1.461 30.292 31.823 -0.117 0.000 0.957 9 V HN 0.361 nan 8.190 nan 0.000 0.466 10 F N 3.829 123.779 119.950 -0.000 0.000 2.608 10 F HA 0.377 4.904 4.527 0.000 0.000 0.380 10 F C 0.471 176.269 175.800 -0.003 0.000 1.083 10 F CA 0.203 58.201 58.000 -0.003 0.000 1.266 10 F CB 0.228 39.229 39.000 0.002 0.000 1.076 10 F HN 0.160 nan 8.300 nan 0.000 0.574 11 V N 2.682 122.671 119.914 0.125 0.000 2.817 11 V HA 0.171 4.291 4.120 -0.000 0.000 0.303 11 V C -0.868 175.228 176.094 0.003 0.000 1.151 11 V CA -1.162 61.173 62.300 0.059 0.000 0.929 11 V CB 2.131 33.966 31.823 0.020 0.000 1.030 11 V HN 0.510 nan 8.190 nan 0.000 0.427 12 D N 2.829 123.200 120.400 -0.049 0.000 2.348 12 D HA 0.176 4.816 4.640 -0.000 0.000 0.253 12 D C 0.701 176.851 176.300 -0.251 0.000 1.161 12 D CA -0.073 53.778 54.000 -0.249 0.000 0.876 12 D CB 1.715 42.273 40.800 -0.402 0.000 1.160 12 D HN 0.809 nan 8.370 nan 0.000 0.459 13 D N 1.617 121.864 120.400 -0.254 0.000 2.310 13 D HA -0.206 4.434 4.640 -0.000 0.000 0.212 13 D C 1.318 177.593 176.300 -0.042 0.000 0.965 13 D CA 1.052 54.984 54.000 -0.113 0.000 0.879 13 D CB -0.204 40.559 40.800 -0.061 0.000 0.921 13 D HN 0.420 nan 8.370 nan 0.000 0.510 14 H N 0.725 119.823 119.070 0.046 0.000 2.297 14 H HA -0.158 4.398 4.556 0.000 0.000 0.289 14 H C 1.997 177.347 175.328 0.036 0.000 1.105 14 H CA 1.972 58.049 56.048 0.048 0.000 1.219 14 H CB -0.585 29.223 29.762 0.076 0.000 1.351 14 H HN 0.378 nan 8.280 nan 0.000 0.481 15 L N -1.214 120.097 121.223 0.147 0.000 2.316 15 L HA 0.148 4.488 4.340 -0.000 0.000 0.207 15 L C 2.318 179.199 176.870 0.018 0.000 1.070 15 L CA 0.568 55.449 54.840 0.068 0.000 0.820 15 L CB -1.431 40.665 42.059 0.062 0.000 0.992 15 L HN 0.013 nan 8.230 nan 0.000 0.466 16 L N 1.722 122.950 121.223 0.008 0.000 2.103 16 L HA -0.269 4.071 4.340 -0.000 0.000 0.215 16 L C 2.628 179.499 176.870 0.001 0.000 1.080 16 L CA 2.541 57.380 54.840 -0.002 0.000 0.764 16 L CB -0.814 41.236 42.059 -0.014 0.000 0.890 16 L HN 0.757 nan 8.230 nan 0.000 0.435 17 E N -0.975 119.229 120.200 0.007 0.000 2.086 17 E HA -0.258 4.092 4.350 -0.000 0.000 0.190 17 E C 2.206 178.809 176.600 0.005 0.000 0.975 17 E CA 0.971 57.377 56.400 0.010 0.000 0.813 17 E CB -0.597 29.114 29.700 0.017 0.000 0.768 17 E HN 0.520 nan 8.360 nan 0.000 0.457 18 K N 1.034 121.438 120.400 0.006 0.000 2.280 18 K HA -0.088 4.232 4.320 -0.000 0.000 0.202 18 K C 1.959 178.527 176.600 -0.055 0.000 1.047 18 K CA 0.949 57.229 56.287 -0.011 0.000 0.942 18 K CB 0.126 32.627 32.500 0.002 0.000 0.739 18 K HN 0.159 nan 8.250 nan 0.000 0.457 19 V N 0.910 120.787 119.914 -0.062 0.000 2.379 19 V HA -0.123 3.997 4.120 -0.000 0.000 0.243 19 V C 1.864 177.946 176.094 -0.019 0.000 1.035 19 V CA 1.285 63.511 62.300 -0.123 0.000 1.035 19 V CB -0.168 31.602 31.823 -0.087 0.000 0.673 19 V HN 0.423 nan 8.190 nan 0.000 0.457 20 L N -0.161 121.071 121.223 0.015 0.000 2.027 20 L HA -0.047 4.293 4.340 -0.000 0.000 0.206 20 L C 2.274 179.164 176.870 0.033 0.000 1.074 20 L CA 2.196 57.059 54.840 0.039 0.000 0.745 20 L CB -1.801 40.272 42.059 0.024 0.000 0.898 20 L HN 0.314 nan 8.230 nan 0.000 0.433 21 E N 0.875 121.084 120.200 0.016 0.000 2.097 21 E HA -0.198 4.152 4.350 -0.000 0.000 0.196 21 E C 2.201 178.814 176.600 0.021 0.000 1.000 21 E CA 1.658 58.067 56.400 0.015 0.000 0.804 21 E CB -0.473 29.231 29.700 0.008 0.000 0.740 21 E HN 0.537 nan 8.360 nan 0.000 0.454 22 L N 1.398 122.630 121.223 0.014 0.000 2.633 22 L HA -0.087 4.253 4.340 -0.000 0.000 0.235 22 L C 1.664 178.588 176.870 0.090 0.000 1.163 22 L CA 0.022 54.880 54.840 0.030 0.000 0.859 22 L CB -0.311 41.736 42.059 -0.021 0.000 0.973 22 L HN 0.138 nan 8.230 nan 0.000 0.451 23 N N 0.277 119.031 118.700 0.089 0.000 2.349 23 N HA 0.009 4.749 4.740 -0.000 0.000 0.180 23 N C 2.031 177.573 175.510 0.052 0.000 1.024 23 N CA 1.153 54.260 53.050 0.095 0.000 0.869 23 N CB -0.074 38.467 38.487 0.089 0.000 1.022 23 N HN 0.215 nan 8.380 nan 0.000 0.433 24 A N 2.155 124.998 122.820 0.039 0.000 1.917 24 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 24 A C 2.001 179.600 177.584 0.025 0.000 1.182 24 A CA 1.507 53.559 52.037 0.026 0.000 0.633 24 A CB -0.312 18.700 19.000 0.020 0.000 0.819 24 A HN 0.289 nan 8.150 nan 0.000 0.448 25 K N -1.525 118.893 120.400 0.029 0.000 2.118 25 K HA 0.318 4.638 4.320 -0.000 0.000 0.204 25 K C 1.605 178.223 176.600 0.031 0.000 1.049 25 K CA 0.629 56.932 56.287 0.026 0.000 1.016 25 K CB -0.391 32.123 32.500 0.024 0.000 1.204 25 K HN 0.383 nan 8.250 nan 0.000 0.456 26 G N -0.098 108.726 108.800 0.041 0.000 3.259 26 G HA2 0.184 4.144 3.960 -0.000 0.000 0.193 26 G HA3 0.184 4.144 3.960 -0.000 0.000 0.193 26 G C -0.885 174.063 174.900 0.079 0.000 1.457 26 G CA -0.261 44.866 45.100 0.046 0.000 0.771 26 G HN 0.214 nan 8.290 nan 0.000 0.765 27 E N 0.860 121.110 120.200 0.084 0.000 3.074 27 E HA 0.156 4.506 4.350 -0.000 0.000 0.287 27 E C -0.989 175.677 176.600 0.110 0.000 1.194 27 E CA -0.394 56.092 56.400 0.143 0.000 0.836 27 E CB 1.465 31.233 29.700 0.113 0.000 1.468 27 E HN 0.475 nan 8.360 nan 0.000 0.383 28 K N 3.372 123.817 120.400 0.076 0.000 2.046 28 K HA -0.003 4.317 4.320 -0.000 0.000 0.248 28 K C 1.142 177.763 176.600 0.035 0.000 1.123 28 K CA 0.080 56.388 56.287 0.034 0.000 1.145 28 K CB 0.002 32.503 32.500 0.001 0.000 1.028 28 K HN 0.354 nan 8.250 nan 0.000 0.354 29 R N 2.596 123.125 120.500 0.048 0.000 2.785 29 R HA -0.246 4.094 4.340 -0.000 0.000 0.172 29 R C 0.325 176.645 176.300 0.033 0.000 0.624 29 R CA 1.744 57.873 56.100 0.049 0.000 0.819 29 R CB -0.435 29.882 30.300 0.028 0.000 0.567 29 R HN 0.583 nan 8.270 nan 0.000 0.475 30 L N 1.007 122.236 121.223 0.011 0.000 2.482 30 L HA 0.035 4.375 4.340 -0.000 0.000 0.273 30 L C 0.108 176.954 176.870 -0.039 0.000 1.228 30 L CA 0.088 54.922 54.840 -0.010 0.000 0.827 30 L CB 0.341 42.386 42.059 -0.023 0.000 1.099 30 L HN 0.430 nan 8.230 nan 0.000 0.494 31 I N 2.296 122.831 120.570 -0.059 0.000 2.595 31 I HA 0.152 4.322 4.170 -0.000 0.000 0.276 31 I C -0.427 175.614 176.117 -0.126 0.000 1.109 31 I CA -0.745 60.507 61.300 -0.079 0.000 1.084 31 I CB 1.120 39.076 38.000 -0.075 0.000 1.206 31 I HN 0.499 nan 8.210 nan 0.000 0.486 32 K N 4.116 124.391 120.400 -0.209 0.000 2.402 32 K HA 0.238 4.558 4.320 -0.000 0.000 0.279 32 K C 0.145 176.568 176.600 -0.295 0.000 1.082 32 K CA 0.266 56.272 56.287 -0.469 0.000 1.080 32 K CB 0.478 32.657 32.500 -0.536 0.000 0.899 32 K HN 0.442 nan 8.250 nan 0.000 0.469 33 T N 2.132 116.517 114.554 -0.281 0.000 2.906 33 T HA 0.365 4.715 4.350 -0.000 0.000 0.295 33 T C 0.321 174.975 174.700 -0.077 0.000 1.061 33 T CA -0.642 61.447 62.100 -0.019 0.000 1.000 33 T CB 1.175 70.083 68.868 0.067 0.000 1.103 33 T HN 0.595 nan 8.240 nan 0.000 0.486 34 W N 0.749 122.139 121.300 0.150 0.000 2.871 34 W HA 0.246 4.906 4.660 -0.000 0.000 0.340 34 W C 1.001 177.613 176.519 0.155 0.000 1.058 34 W CA -0.354 57.079 57.345 0.147 0.000 1.633 34 W CB 0.576 30.061 29.460 0.042 0.000 1.067 34 W HN 0.498 nan 8.180 nan 0.000 0.554 35 S N 1.637 117.549 115.700 0.352 0.000 2.411 35 S HA 0.247 4.717 4.470 -0.000 0.000 0.304 35 S C 1.133 175.853 174.600 0.200 0.000 1.098 35 S CA -0.114 58.262 58.200 0.294 0.000 1.068 35 S CB 0.506 63.910 63.200 0.341 0.000 1.032 35 S HN 0.150 nan 8.310 nan 0.000 0.511 36 R N 2.951 123.557 120.500 0.176 0.000 2.066 36 R HA 0.017 4.357 4.340 -0.000 0.000 0.224 36 R C 2.421 178.796 176.300 0.125 0.000 1.122 36 R CA 1.157 57.340 56.100 0.137 0.000 0.974 36 R CB -0.180 30.191 30.300 0.118 0.000 0.871 36 R HN 0.698 nan 8.270 nan 0.000 0.435 37 R N 1.421 121.992 120.500 0.118 0.000 2.154 37 R HA -0.082 4.258 4.340 -0.000 0.000 0.248 37 R C 0.686 177.052 176.300 0.110 0.000 1.155 37 R CA 1.317 57.477 56.100 0.100 0.000 0.979 37 R CB -0.940 29.409 30.300 0.082 0.000 0.869 37 R HN 0.046 nan 8.270 nan 0.000 0.452 38 S N 1.463 117.231 115.700 0.113 0.000 2.555 38 S HA 0.012 4.482 4.470 -0.000 0.000 0.293 38 S C -0.043 174.617 174.600 0.100 0.000 1.248 38 S CA -0.425 57.836 58.200 0.100 0.000 1.096 38 S CB 0.759 64.009 63.200 0.083 0.000 0.881 38 S HN 0.188 nan 8.310 nan 0.000 0.498 39 T N 4.670 119.283 114.554 0.098 0.000 2.928 39 T HA 0.176 4.526 4.350 -0.000 0.000 0.305 39 T C 0.639 175.375 174.700 0.059 0.000 1.035 39 T CA -0.167 61.984 62.100 0.085 0.000 1.145 39 T CB -0.012 68.899 68.868 0.071 0.000 0.963 39 T HN 0.598 nan 8.240 nan 0.000 0.545 40 I N 3.945 124.550 120.570 0.059 0.000 2.452 40 I HA 0.223 4.393 4.170 -0.000 0.000 0.287 40 I C 0.464 176.582 176.117 0.002 0.000 1.079 40 I CA -0.319 60.996 61.300 0.025 0.000 1.387 40 I CB 0.390 38.398 38.000 0.013 0.000 1.404 40 I HN 0.362 nan 8.210 nan 0.000 0.522 41 V N 4.392 124.304 119.914 -0.003 0.000 2.815 41 V HA 0.457 4.577 4.120 -0.000 0.000 0.314 41 V C -2.084 174.001 176.094 -0.015 0.000 1.064 41 V CA -1.926 60.367 62.300 -0.012 0.000 0.952 41 V CB 1.217 33.034 31.823 -0.010 0.000 1.020 41 V HN 0.437 nan 8.190 nan 0.000 0.439 42 P HA -0.295 nan 4.420 nan 0.000 0.222 42 P C 1.208 178.496 177.300 -0.021 0.000 1.147 42 P CA 2.450 65.533 63.100 -0.028 0.000 0.958 42 P CB -0.069 31.616 31.700 -0.025 0.000 0.788 43 E N -0.985 119.216 120.200 0.000 0.000 2.526 43 E HA -0.146 4.204 4.350 -0.000 0.000 0.206 43 E C 1.341 177.995 176.600 0.091 0.000 1.139 43 E CA 0.972 57.388 56.400 0.027 0.000 0.913 43 E CB -1.009 28.715 29.700 0.040 0.000 0.868 43 E HN 0.453 nan 8.360 nan 0.000 0.564 44 M N -0.029 119.613 119.600 0.069 0.000 2.538 44 M HA 0.086 4.566 4.480 -0.000 0.000 0.259 44 M C 0.510 176.814 176.300 0.005 0.000 1.217 44 M CA -0.050 55.354 55.300 0.173 0.000 1.131 44 M CB 0.721 33.368 32.600 0.078 0.000 1.382 44 M HN -0.204 nan 8.290 nan 0.000 0.520 45 V N 2.243 122.105 119.914 -0.088 0.000 2.726 45 V HA 0.019 4.139 4.120 -0.000 0.000 0.304 45 V C 1.361 177.332 176.094 -0.205 0.000 1.115 45 V CA 1.691 63.894 62.300 -0.162 0.000 1.264 45 V CB -0.436 31.313 31.823 -0.124 0.000 0.867 45 V HN 0.863 nan 8.190 nan 0.000 0.498 46 G N 2.937 111.610 108.800 -0.212 0.000 2.254 46 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.225 46 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.225 46 G C 0.276 175.172 174.900 -0.005 0.000 1.003 46 G CA 0.140 45.190 45.100 -0.083 0.000 0.622 46 G HN 0.726 nan 8.290 nan 0.000 0.507 47 H N 0.428 119.505 119.070 0.012 0.000 2.408 47 H HA 0.623 5.179 4.556 0.000 0.000 0.345 47 H C -0.086 175.292 175.328 0.083 0.000 1.547 47 H CA 1.013 57.087 56.048 0.043 0.000 1.447 47 H CB 0.761 30.522 29.762 -0.001 0.000 1.686 47 H HN 0.112 nan 8.280 nan 0.000 0.625 48 T N 2.008 116.704 114.554 0.237 0.000 3.135 48 T HA 0.314 4.664 4.350 -0.000 0.000 0.357 48 T C 0.367 175.113 174.700 0.077 0.000 1.112 48 T CA -0.457 61.743 62.100 0.167 0.000 1.290 48 T CB -0.199 68.771 68.868 0.170 0.000 1.018 48 T HN 0.270 nan 8.240 nan 0.000 0.527 49 I N 2.711 123.307 120.570 0.043 0.000 2.322 49 I HA 0.422 4.592 4.170 -0.000 0.000 0.292 49 I C 0.908 177.038 176.117 0.020 0.000 1.060 49 I CA -0.731 60.575 61.300 0.010 0.000 1.309 49 I CB 0.872 38.874 38.000 0.002 0.000 1.415 49 I HN 0.542 nan 8.210 nan 0.000 0.492 50 A N 7.576 130.398 122.820 0.002 0.000 2.395 50 A HA 0.436 4.756 4.320 -0.000 0.000 0.286 50 A C -0.080 177.541 177.584 0.062 0.000 1.193 50 A CA -0.270 51.782 52.037 0.026 0.000 0.852 50 A CB -0.093 18.897 19.000 -0.017 0.000 1.118 50 A HN 0.508 nan 8.150 nan 0.000 0.524 51 V N 3.859 123.821 119.914 0.081 0.000 2.439 51 V HA 0.166 4.286 4.120 -0.000 0.000 0.282 51 V C -0.041 176.086 176.094 0.055 0.000 1.039 51 V CA -0.575 61.772 62.300 0.080 0.000 0.913 51 V CB 0.809 32.678 31.823 0.077 0.000 0.983 51 V HN 0.753 nan 8.190 nan 0.000 0.460 52 Y N 4.750 124.911 120.300 -0.232 0.000 2.336 52 Y HA 0.247 4.797 4.550 -0.000 0.000 0.331 52 Y C 1.132 176.899 175.900 -0.221 0.000 1.211 52 Y CA -0.636 57.161 58.100 -0.504 0.000 1.346 52 Y CB 1.097 39.007 38.460 -0.917 0.000 1.271 52 Y HN 0.832 nan 8.280 nan 0.000 0.538 53 N N 0.951 119.298 118.700 -0.588 0.000 2.171 53 N HA 0.282 5.022 4.740 -0.000 0.000 0.212 53 N C 0.736 175.950 175.510 -0.495 0.000 1.184 53 N CA 0.417 53.239 53.050 -0.379 0.000 0.888 53 N CB 1.136 39.474 38.487 -0.249 0.000 1.038 53 N HN 0.824 nan 8.380 nan 0.000 0.517 54 G N 0.350 108.516 108.800 -1.056 0.000 2.380 54 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.197 54 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.197 54 G C 0.641 175.130 174.900 -0.684 0.000 1.001 54 G CA 0.260 44.957 45.100 -0.672 0.000 0.668 54 G HN 0.442 nan 8.290 nan 0.000 0.483 55 K N -0.150 119.775 120.400 -0.792 0.000 2.548 55 K HA 0.354 4.674 4.320 -0.000 0.000 0.209 55 K C 0.495 176.993 176.600 -0.170 0.000 1.420 55 K CA 0.415 56.525 56.287 -0.296 0.000 0.985 55 K CB 0.606 33.016 32.500 -0.149 0.000 1.249 55 K HN 0.453 nan 8.250 nan 0.000 0.557 56 Q N -0.422 119.144 119.800 -0.391 0.000 2.565 56 Q HA 0.316 4.656 4.340 -0.000 0.000 0.294 56 Q C -1.475 174.461 176.000 -0.107 0.000 1.005 56 Q CA -0.961 54.798 55.803 -0.073 0.000 0.771 56 Q CB 1.882 30.598 28.738 -0.037 0.000 1.486 56 Q HN 0.134 nan 8.270 nan 0.000 0.422 57 H N 1.106 120.255 119.070 0.133 0.000 2.641 57 H HA 0.313 4.869 4.556 -0.000 0.000 0.295 57 H C -0.672 174.656 175.328 0.001 0.000 1.070 57 H CA -0.233 55.842 56.048 0.045 0.000 1.257 57 H CB 0.954 30.681 29.762 -0.059 0.000 1.393 57 H HN 0.379 nan 8.280 nan 0.000 0.464 58 V N 3.015 122.975 119.914 0.076 0.000 2.407 58 V HA 0.384 4.504 4.120 -0.000 0.000 0.278 58 V C -2.411 173.724 176.094 0.068 0.000 1.037 58 V CA -2.457 59.877 62.300 0.057 0.000 0.900 58 V CB 1.638 33.479 31.823 0.030 0.000 0.983 58 V HN 0.483 nan 8.190 nan 0.000 0.459 59 P HA 0.185 nan 4.420 nan 0.000 0.270 59 P C -0.528 176.821 177.300 0.082 0.000 1.242 59 P CA 0.114 63.254 63.100 0.066 0.000 0.768 59 P CB 1.278 33.013 31.700 0.059 0.000 0.820 60 V N 6.263 126.222 119.914 0.075 0.000 2.284 60 V HA 0.080 4.200 4.120 -0.000 0.000 0.274 60 V C 0.023 176.138 176.094 0.035 0.000 1.023 60 V CA -0.918 61.418 62.300 0.060 0.000 0.808 60 V CB 0.099 31.943 31.823 0.034 0.000 1.035 60 V HN 0.434 nan 8.190 nan 0.000 0.445 61 Y N 5.832 126.112 120.300 -0.032 0.000 2.713 61 Y HA 0.217 4.767 4.550 -0.000 0.000 0.341 61 Y C 0.251 176.090 175.900 -0.102 0.000 1.167 61 Y CA -0.552 57.523 58.100 -0.042 0.000 1.503 61 Y CB 0.427 38.873 38.460 -0.023 0.000 1.199 61 Y HN 0.626 nan 8.280 nan 0.000 0.525 62 I N 8.747 128.933 120.570 -0.641 0.000 2.363 62 I HA 0.170 4.340 4.170 -0.000 0.000 0.292 62 I C 0.225 175.883 176.117 -0.765 0.000 1.075 62 I CA -0.022 60.913 61.300 -0.608 0.000 1.333 62 I CB 0.137 37.932 38.000 -0.342 0.000 1.415 62 I HN 0.822 nan 8.210 nan 0.000 0.502 63 T N 2.133 116.346 114.554 -0.568 0.000 2.880 63 T HA 0.267 4.617 4.350 -0.000 0.000 0.279 63 T C 0.898 175.474 174.700 -0.205 0.000 0.990 63 T CA -0.337 61.543 62.100 -0.366 0.000 0.938 63 T CB 1.453 70.215 68.868 -0.176 0.000 1.206 63 T HN 0.643 nan 8.240 nan 0.000 0.573 64 E N 1.352 121.485 120.200 -0.112 0.000 2.007 64 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 64 E C 1.857 178.433 176.600 -0.041 0.000 0.999 64 E CA 2.188 58.548 56.400 -0.066 0.000 0.811 64 E CB -0.859 28.821 29.700 -0.033 0.000 0.762 64 E HN 0.831 nan 8.360 nan 0.000 0.450 65 N N -0.148 118.548 118.700 -0.006 0.000 2.513 65 N HA -0.181 4.559 4.740 -0.000 0.000 0.187 65 N C 1.468 177.039 175.510 0.100 0.000 1.056 65 N CA 1.409 54.485 53.050 0.043 0.000 0.907 65 N CB -0.401 38.130 38.487 0.072 0.000 0.954 65 N HN 0.312 nan 8.380 nan 0.000 0.445 66 M N -0.362 119.267 119.600 0.048 0.000 2.558 66 M HA 0.082 4.562 4.480 -0.000 0.000 0.255 66 M C 1.299 177.632 176.300 0.056 0.000 1.113 66 M CA 0.030 55.400 55.300 0.116 0.000 1.097 66 M CB 0.138 32.596 32.600 -0.237 0.000 1.426 66 M HN 0.001 nan 8.290 nan 0.000 0.488 67 V N 1.060 120.956 119.914 -0.030 0.000 2.230 67 V HA -0.352 3.768 4.120 -0.000 0.000 0.256 67 V C 2.508 178.562 176.094 -0.067 0.000 1.064 67 V CA 2.531 64.799 62.300 -0.054 0.000 1.050 67 V CB -1.777 30.012 31.823 -0.058 0.000 0.666 67 V HN 0.641 nan 8.190 nan 0.000 0.457 68 G N -0.254 108.452 108.800 -0.156 0.000 2.442 68 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.219 68 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.219 68 G C 0.673 175.493 174.900 -0.134 0.000 1.141 68 G CA 0.684 45.673 45.100 -0.185 0.000 0.763 68 G HN 0.644 nan 8.290 nan 0.000 0.554 69 H N 0.319 119.458 119.070 0.115 0.000 2.836 69 H HA 0.264 4.820 4.556 0.000 0.000 0.368 69 H C 0.292 175.726 175.328 0.176 0.000 1.164 69 H CA 0.116 56.270 56.048 0.177 0.000 1.425 69 H CB 0.612 30.588 29.762 0.355 0.000 1.414 69 H HN 0.021 nan 8.280 nan 0.000 0.614 70 K N 0.434 121.022 120.400 0.313 0.000 2.155 70 K HA 0.173 4.493 4.320 -0.000 0.000 0.237 70 K C 1.641 178.414 176.600 0.290 0.000 1.040 70 K CA -0.457 55.965 56.287 0.224 0.000 0.912 70 K CB 0.390 32.985 32.500 0.159 0.000 1.137 70 K HN 0.373 nan 8.250 nan 0.000 0.498 71 L N 0.030 121.379 121.223 0.211 0.000 2.068 71 L HA 0.011 4.351 4.340 -0.000 0.000 0.204 71 L C 2.054 179.066 176.870 0.237 0.000 1.076 71 L CA 1.525 56.497 54.840 0.221 0.000 0.753 71 L CB -0.505 41.637 42.059 0.139 0.000 0.910 71 L HN 0.937 nan 8.230 nan 0.000 0.439 72 G N -0.538 108.352 108.800 0.150 0.000 2.499 72 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.221 72 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.221 72 G C 1.321 176.246 174.900 0.042 0.000 1.109 72 G CA 0.478 45.632 45.100 0.090 0.000 0.749 72 G HN 0.418 nan 8.290 nan 0.000 0.568 73 E N -0.639 119.581 120.200 0.034 0.000 2.333 73 E HA -0.064 4.286 4.350 -0.000 0.000 0.198 73 E C 1.019 177.298 176.600 -0.535 0.000 1.007 73 E CA 0.483 56.740 56.400 -0.239 0.000 0.845 73 E CB -0.117 29.387 29.700 -0.326 0.000 0.766 73 E HN 0.632 nan 8.360 nan 0.000 0.507 74 F N -0.685 119.253 119.950 -0.020 0.000 2.682 74 F HA 0.306 4.833 4.527 -0.000 0.000 0.308 74 F C 0.567 176.358 175.800 -0.015 0.000 1.093 74 F CA -0.265 57.722 58.000 -0.021 0.000 1.244 74 F CB 1.048 40.042 39.000 -0.010 0.000 1.052 74 F HN -0.198 nan 8.300 nan 0.000 0.573 75 A N 2.067 124.931 122.820 0.075 0.000 2.842 75 A HA 0.483 4.803 4.320 -0.000 0.000 0.339 75 A C -2.569 175.000 177.584 -0.026 0.000 1.177 75 A CA -1.390 50.664 52.037 0.027 0.000 0.797 75 A CB -0.290 18.728 19.000 0.030 0.000 1.094 75 A HN -0.117 nan 8.150 nan 0.000 0.474 76 P HA 0.039 nan 4.420 nan 0.000 0.267 76 P C 1.047 178.313 177.300 -0.056 0.000 1.205 76 P CA 0.444 63.512 63.100 -0.054 0.000 0.765 76 P CB 1.019 32.690 31.700 -0.049 0.000 0.828 77 T N 1.196 115.716 114.554 -0.056 0.000 2.985 77 T HA 0.013 4.363 4.350 -0.000 0.000 0.266 77 T C 0.937 175.606 174.700 -0.051 0.000 1.076 77 T CA 0.556 62.617 62.100 -0.065 0.000 1.135 77 T CB 0.046 68.882 68.868 -0.053 0.000 0.890 77 T HN 0.337 nan 8.240 nan 0.000 0.480 78 R N 0.376 120.858 120.500 -0.030 0.000 2.782 78 R HA 0.640 4.980 4.340 -0.000 0.000 0.258 78 R C -0.857 175.451 176.300 0.013 0.000 1.055 78 R CA -0.625 55.471 56.100 -0.007 0.000 1.065 78 R CB 1.496 31.800 30.300 0.007 0.000 1.172 78 R HN 0.060 nan 8.270 nan 0.000 0.510 79 T N 1.320 115.895 114.554 0.035 0.000 2.809 79 T HA 0.313 4.663 4.350 -0.000 0.000 0.284 79 T C -1.618 173.143 174.700 0.101 0.000 0.992 79 T CA -0.485 61.640 62.100 0.043 0.000 0.957 79 T CB 0.635 69.506 68.868 0.005 0.000 0.942 79 T HN 0.339 nan 8.240 nan 0.000 0.439 80 Y N 2.096 122.382 120.300 -0.024 0.000 2.485 80 Y HA 0.455 5.005 4.550 0.000 0.000 0.345 80 Y C 0.754 176.644 175.900 -0.016 0.000 0.998 80 Y CA -1.766 56.322 58.100 -0.020 0.000 1.059 80 Y CB 1.265 39.712 38.460 -0.022 0.000 1.234 80 Y HN 0.604 nan 8.280 nan 0.000 0.461 81 R N 2.772 122.398 120.500 -1.458 0.000 1.994 81 R HA -0.033 4.307 4.340 -0.000 0.000 0.152 81 R C -0.432 175.560 176.300 -0.513 0.000 0.350 81 R CA 1.448 56.932 56.100 -1.026 0.000 0.396 81 R CB -1.312 28.227 30.300 -1.270 0.000 1.679 81 R HN 0.896 nan 8.270 nan 0.000 0.563 82 G N 0.000 108.634 108.800 -0.277 0.000 0.000 82 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 82 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 82 G CA 0.000 nan 45.100 nan 0.000 0.000 82 G HN 0.000 nan 8.290 nan 0.000 0.000